(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate

C24H21O2S+ — CID 171591109

IUPAC(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C24H21O2S/c1-16(2)17(3)24(25)26-18-12-14-19(15-13-18)27-22-10-6-4-8-20(22)21-9-5-7-11-23(21)27/h4-15H,1-3H3/q+1
InChIKeyDYGVUZRHUYOOPA-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.99
Rot. Bonds3

About (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate

(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate (PubChem CID 171591109) has the molecular formula C24H21O2S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate
PubChem CID171591109
Molecular FormulaC24H21O2S+
Molecular Weight373.50 g/mol
Exact Mass373.13
IUPAC Name(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C24H21O2S/c1-16(2)17(3)24(25)26-18-12-14-19(15-13-18)27-22-10-6-4-8-20(22)21-9-5-7-11-23(21)27/h4-15H,1-3H3/q+1
InChIKeyDYGVUZRHUYOOPA-UHFFFAOYSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate
CID 156684135
(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate
CID 156684329
2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide
CID 87123706
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
CID 140644207
methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate
CID 156683971
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037462
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethyl]naphthalen-1-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 121370036

Frequently Asked Questions

What is the IUPAC name of (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate?
The IUPAC name of (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate (CID 171591109) is (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate.
What is the SMILES notation for (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate?
The canonical SMILES for (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate?
The InChIKey is DYGVUZRHUYOOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O2S/c1-16(2)17(3)24(25)26-18-12-14-19(15-13-18)27-22-10-6-4-8-20(22)21-9-5-7-11-23(21)27/h4-15H,1-3H3/q+1.
What are the key properties of (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate?
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate has a molecular weight of 373.50 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 171591109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).